(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23N5O7S2 — CID 59659957

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59659957) has the molecular formula C23H23N5O7S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59659957
• Molecular Formula: C23H23N5O7S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NCc2ccccc2)n1
• InChI: InChI=1S/C23H23N5O7S2/c1-12(29)35-9-14-10-36-21-17(20(31)28(21)18(14)22(32)33)26-19(30)16(27-34-2)15-11-37-23(25-15)24-8-13-6-4-3-5-7-13/h3-7,11,17,21H,8-10H2,1-2H3,(H,24,25)(H,26,30)(H,32,33)/b27-16-/t17-,21-/m1/s1
• InChIKey: GYPQYVBIEPGCIA-PQFQYKRASA-N
• XLogP: 1.41
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59659957) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NCc2ccccc2)n1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GYPQYVBIEPGCIA-PQFQYKRASA-N. The full InChI is InChI=1S/C23H23N5O7S2/c1-12(29)35-9-14-10-36-21-17(20(31)28(21)18(14)22(32)33)26-19(30)16(27-34-2)15-11-37-23(25-15)24-8-13-6-4-3-5-7-13/h3-7,11,17,21H,8-10H2,1-2H3,(H,24,25)(H,26,30)(H,32,33)/b27-16-/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 545.60 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-(benzylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59659957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).